2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide

C22H20N6O — CID 72700883

IUPAC2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccncc1
InChIInChI=1S/C22H20N6O/c29-22(27-19-7-5-18(6-8-19)14-28-16-24-15-26-28)20-3-1-2-4-21(20)25-13-17-9-11-23-12-10-17/h1-12,15-16,25H,13-14H2,(H,27,29)
InChIKeyLDIFNPCLKQRUAU-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.59
Rot. Bonds7

About 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide

2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide (PubChem CID 72700883) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
PubChem CID72700883
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccncc1
InChIInChI=1S/C22H20N6O/c29-22(27-19-7-5-18(6-8-19)14-28-16-24-15-26-28)20-3-1-2-4-21(20)25-13-17-9-11-23-12-10-17/h1-12,15-16,25H,13-14H2,(H,27,29)
InChIKeyLDIFNPCLKQRUAU-UHFFFAOYSA-N
XLogP3.59
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide (CID 72700883) is 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide is O=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is LDIFNPCLKQRUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c29-22(27-19-7-5-18(6-8-19)14-28-16-24-15-26-28)20-3-1-2-4-21(20)25-13-17-9-11-23-12-10-17/h1-12,15-16,25H,13-14H2,(H,27,29).
What are the key properties of 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 384.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 72700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).